GENERAL INFO
| Title: | picarbutrazox_Z_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/400999 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.323978 |
| O1 | C11 | 1.459843 |
| O2 | N7 | 1.348354 |
| O2 | C20 | 1.425262 |
| O3 | C15 | 1.209983 |
| N4 | C16 | 1.387472 |
| N4 | H40 | 1.011421 |
| N4 | C15 | 1.365435 |
| N5 | C16 | 1.328076 |
| N5 | C17 | 1.326759 |
| N6 | N9 | 1.321127 |
| N6 | C30 | 1.446536 |
| N6 | C22 | 1.336654 |
| N7 | C18 | 1.275297 |
| N8 | N10 | 1.328636 |
| N8 | C22 | 1.311754 |
| N9 | N10 | 1.274845 |
| C11 | C13 | 1.521765 |
| C11 | C12 | 1.522233 |
| C11 | C14 | 1.522231 |
| C12 | H33 | 1.087834 |
| C12 | H32 | 1.090819 |
| C12 | H31 | 1.091523 |
| C13 | H34 | 1.088215 |
| C13 | H35 | 1.091376 |
| C13 | H36 | 1.090745 |
| C14 | H39 | 1.091268 |
| C14 | H37 | 1.089818 |
| C14 | H38 | 1.091402 |
| C16 | C21 | 1.395822 |
| C17 | C23 | 1.387981 |
| C17 | C20 | 1.504882 |
| C18 | C22 | 1.473449 |
| C18 | C19 | 1.475088 |
| C19 | C25 | 1.399223 |
| C19 | C26 | 1.394133 |
| C20 | H42 | 1.089115 |
| C20 | H41 | 1.092534 |
| C21 | C24 | 1.382747 |
| C21 | H43 | 1.076809 |
| C23 | H44 | 1.081019 |
| C23 | C24 | 1.386039 |
| C24 | H45 | 1.082339 |
| C25 | C27 | 1.382334 |
| C25 | H46 | 1.081479 |
| C26 | C28 | 1.388623 |
| C26 | H47 | 1.081095 |
| C27 | H48 | 1.082336 |
| C27 | C29 | 1.390396 |
| C28 | C29 | 1.384993 |
| C28 | H49 | 1.082174 |
| C29 | H50 | 1.082307 |
| C30 | H53 | 1.085927 |
| C30 | H52 | 1.085675 |
| C30 | H51 | 1.087184 |
Solvation input
| CPCM Dielectric | -0.03800742Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1384.99873556 | Eh |
| Nuclear Repulsion | 2762.54538144 | Eh |
| Electronic Energy | -4147.54411700 | Eh |
| One Electron Energy | -7373.83190443 | Eh |
| Two Electron Energy | 3226.28778743 | Eh |
| Potential Energy | -2764.21693043 | Eh |
| Kinetic Energy | 1379.21819487 | Eh |
| Virial Ratio | 2.00419117 | |
| Dispersion correction | -0.025810929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.24122 | 35.44597 | -1.79525 |
| y | -2.26766 | 1.82092 | -0.44674 |
| z | 13.47020 | -10.85732 | 2.61288 |
| μ [Debye] | 8.13758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1384.99873556 | Eh |
| Final Single Point Energy | -1385.02454649 | |
| CPCM Dielectric | -0.03800742 | Eh |
| Nuclear Repulsion | 2762.54538144 | Eh |
| Dispersion correction | -0.025810929 | Eh |
Report data
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